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Chemical ID: 6646794

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OC

Chemical ID:

6646794

Name [?]:

[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C27H28N2O5/c1-3-4-5-20-6-12-24(13-7-20)33-19-26(30)29-28-18-21-8-14-25(15-9-21)34-27(31)22-10-16-23(32-2)17-11-22/h6-18H,3-5,19H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,34,2,3,4,6,10,19,23,28,32,7,9,20,22,29,31,17,12,5,18,27,30,8,21,13,25,16,15,14,26,33,11,24/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5604
Area:	764.004
Solvation:	-7.53973
Coulombic:	-54.1036

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	460.522
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.13
LogP (Chemaxon):	5.65

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value